element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.2251', '2.2473469', '0.72120572', '0.22977369', '0.06119285', '0.19127292', '0.46332022', '0.58175812', '0.32669546', '0.41908357', '0.31660827'] Parameter values for parameter set 1: ['10.1231', '2.0576997', '0.27983916', '0.29908693', '0.60446046', '0.54793965', '0.96665853', '0.70889137', '0.64920558', '0.58997047', '0.80334186'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.27879428 0.25 0.125 ] [0.22977369 0.22977369 0. ] [0. 0.81119285 0.31627292] [0. 0.21332022 0.70675812] [0.32669546 0.16908357 0.44160827]] spacegroup = 141 cell = [[9.2251, 0, 0], [0, 9.2251, 0], [0, 0, 20.732]] ========================================= Step Time Energy fmax BFGS: 0 15:07:05 -631.536512 1.2238 BFGS: 1 15:07:05 -632.137840 2.4427 BFGS: 2 15:07:05 -632.780507 0.6675 BFGS: 3 15:07:05 -633.479393 0.4416 BFGS: 4 15:07:05 -633.295079 3.7101 BFGS: 5 15:07:06 -633.696530 0.4327 BFGS: 6 15:07:06 -633.747529 0.3729 BFGS: 7 15:07:06 -633.795602 1.8625 BFGS: 8 15:07:07 -633.896240 0.3760 BFGS: 9 15:07:08 -633.930348 0.3785 BFGS: 10 15:07:09 -633.995526 0.4495 BFGS: 11 15:07:10 -634.035287 0.4358 BFGS: 12 15:07:11 -634.081141 0.4077 BFGS: 13 15:07:13 -634.133122 0.3748 BFGS: 14 15:07:14 -634.186072 0.3629 BFGS: 15 15:07:16 -634.239430 0.3674 BFGS: 16 15:07:17 -634.292491 0.3615 BFGS: 17 15:07:18 -634.337845 0.3552 BFGS: 18 15:07:19 -634.379985 0.3535 BFGS: 19 15:07:21 -634.420996 0.3506 BFGS: 20 15:07:22 -634.461875 0.3479 BFGS: 21 15:07:24 -634.502820 0.3521 BFGS: 22 15:07:25 -634.543720 0.3594 BFGS: 23 15:07:25 -634.584587 0.3682 BFGS: 24 15:07:26 -634.625690 0.3765 BFGS: 25 15:07:27 -634.667354 0.3831 BFGS: 26 15:07:28 -634.709785 0.3877 BFGS: 27 15:07:28 -634.753033 0.3905 BFGS: 28 15:07:29 -634.797032 0.3919 BFGS: 29 15:07:30 -634.841644 0.3921 BFGS: 30 15:07:31 -634.886641 0.3914 BFGS: 31 15:07:32 -634.931633 0.3898 BFGS: 32 15:07:33 -634.976464 0.3875 BFGS: 33 15:07:34 -635.020982 0.3844 BFGS: 34 15:07:35 -635.065047 0.3807 BFGS: 35 15:07:35 -635.108529 0.3762 BFGS: 36 15:07:36 -635.151312 0.3711 BFGS: 37 15:07:36 -635.193292 0.3654 BFGS: 38 15:07:37 -635.234383 0.3592 BFGS: 39 15:07:38 -635.275752 0.3527 BFGS: 40 15:07:39 -635.312212 0.3448 BFGS: 41 15:07:39 -635.349816 0.3395 BFGS: 42 15:07:40 -635.386184 0.3307 BFGS: 43 15:07:41 -635.422470 0.3229 BFGS: 44 15:07:41 -635.457457 0.3134 BFGS: 45 15:07:42 -635.491813 0.3042 BFGS: 46 15:07:42 -635.524887 0.2939 BFGS: 47 15:07:42 -635.557091 0.2837 BFGS: 48 15:07:43 -635.588027 0.2726 BFGS: 49 15:07:43 -635.617983 0.2615 BFGS: 50 15:07:44 -635.646672 0.2497 BFGS: 51 15:07:45 -635.674330 0.2379 BFGS: 52 15:07:45 -635.700717 0.2253 BFGS: 53 15:07:46 -635.726052 0.2128 BFGS: 54 15:07:46 -635.750103 0.1994 BFGS: 55 15:07:47 -635.773799 0.1970 BFGS: 56 15:07:48 -635.797107 0.1843 BFGS: 57 15:07:48 -635.819220 0.1699 BFGS: 58 15:07:49 -635.840224 0.1559 BFGS: 59 15:07:49 -635.859894 0.1406 BFGS: 60 15:07:50 -635.878397 0.1257 BFGS: 61 15:07:50 -635.895482 0.1093 BFGS: 62 15:07:50 -635.911512 0.1173 BFGS: 63 15:07:51 -635.926266 0.1232 BFGS: 64 15:07:51 -635.941272 0.1319 BFGS: 65 15:07:51 -635.958931 0.1354 BFGS: 66 15:07:51 -635.960882 0.1314 BFGS: 67 15:07:52 -635.965381 0.1165 BFGS: 68 15:07:52 -635.969794 0.1127 BFGS: 69 15:07:52 -635.971086 0.1052 BFGS: 70 15:07:53 -635.975134 0.1004 BFGS: 71 15:07:53 -635.979934 0.0988 BFGS: 72 15:07:53 -635.984993 0.1058 BFGS: 73 15:07:54 -635.989401 0.1139 BFGS: 74 15:07:54 -635.994437 0.1218 BFGS: 75 15:07:54 -636.000406 0.1385 BFGS: 76 15:07:55 -636.007461 0.1447 BFGS: 77 15:07:55 -636.013755 0.1213 BFGS: 78 15:07:56 -636.017923 0.1134 BFGS: 79 15:07:56 -636.022016 0.1058 BFGS: 80 15:07:57 -636.026467 0.1086 BFGS: 81 15:07:57 -636.031328 0.1140 BFGS: 82 15:07:57 -636.036554 0.1194 BFGS: 83 15:07:58 -636.042078 0.1230 BFGS: 84 15:07:58 -636.047825 0.1250 BFGS: 85 15:07:59 -636.053741 0.1258 BFGS: 86 15:07:59 -636.059754 0.1253 BFGS: 87 15:07:59 -636.065800 0.1238 BFGS: 88 15:08:00 -636.071821 0.1215 BFGS: 89 15:08:00 -636.077758 0.1183 BFGS: 90 15:08:00 -636.083549 0.1144 BFGS: 91 15:08:01 -636.089159 0.1099 BFGS: 92 15:08:01 -636.094533 0.1048 BFGS: 93 15:08:01 -636.099629 0.0993 BFGS: 94 15:08:01 -636.104408 0.0933 BFGS: 95 15:08:02 -636.108832 0.0870 BFGS: 96 15:08:02 -636.112869 0.0803 BFGS: 97 15:08:02 -636.116489 0.0748 BFGS: 98 15:08:02 -636.120467 0.0689 BFGS: 99 15:08:03 -636.124047 0.0595 BFGS: 100 15:08:03 -636.126676 0.0471 BFGS: 101 15:08:03 -636.129111 0.0425 BFGS: 102 15:08:04 -636.130922 0.0396 BFGS: 103 15:08:04 -636.132209 0.0365 BFGS: 104 15:08:04 -636.132972 0.0333 BFGS: 105 15:08:04 -636.133256 0.0298 BFGS: 106 15:08:05 -636.133093 0.0258 BFGS: 107 15:08:05 -636.132500 0.0226 BFGS: 108 15:08:05 -636.131479 0.0207 BFGS: 109 15:08:05 -636.129957 0.0161 BFGS: 110 15:08:06 -636.129134 0.0117 BFGS: 111 15:08:06 -636.128085 0.0055 BFGS: 112 15:08:06 -636.127835 0.0080 BFGS: 113 15:08:06 -636.127691 0.0117 BFGS: 114 15:08:07 -636.127314 0.0124 BFGS: 115 15:08:07 -636.126506 0.0088 BFGS: 116 15:08:07 -636.125788 0.0030 BFGS: 117 15:08:07 -636.125578 0.0005 BFGS: 118 15:08:08 -636.125595 0.0003 BFGS: 119 15:08:08 -636.125615 0.0003 BFGS: 120 15:08:08 -636.125630 0.0002 BFGS: 121 15:08:09 -636.125629 0.0001 BFGS: 122 15:08:09 -636.125626 0.0000 BFGS: 123 15:08:09 -636.125625 0.0000 BFGS: 124 15:08:09 -636.125624 0.0000 BFGS: 125 15:08:10 -636.125624 0.0000 BFGS: 126 15:08:10 -636.125624 0.0000 BFGS: 127 15:08:10 -636.125624 0.0000 Minimization converged after 127 steps. Maximum force component: 6.008472633517358e-09 eV/Angstrom Maximum stress component: 1.3542495015232506e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.70229300e-01 2.50000000e-01 1.25000000e-01] [2.29770700e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 7.70229300e-01 3.75000000e-01] [7.50000000e-01 7.29770700e-01 8.75000000e-01] [7.29770700e-01 2.50000000e-01 1.25000000e-01] [7.70229300e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 7.29770700e-01 8.75000000e-01] [2.50000000e-01 7.70229300e-01 3.75000000e-01] [7.70229300e-01 7.50000000e-01 6.25000000e-01] [7.29770700e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 2.70229300e-01 8.75000000e-01] [2.50000000e-01 2.29770700e-01 3.75000000e-01] [2.29770700e-01 7.50000000e-01 6.25000000e-01] [2.70229300e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 2.29770700e-01 3.75000000e-01] [7.50000000e-01 2.70229300e-01 8.75000000e-01] [2.26720771e-01 2.26720771e-01 0.00000000e+00] [2.73279229e-01 2.73279229e-01 5.00000000e-01] [7.73279229e-01 7.26720771e-01 2.50000000e-01] [7.26720771e-01 7.73279229e-01 7.50000000e-01] [2.73279229e-01 2.26720771e-01 7.50000000e-01] [2.26720771e-01 2.73279229e-01 2.50000000e-01] [7.26720771e-01 7.26720771e-01 5.00000000e-01] [7.73279229e-01 7.73279229e-01 2.27923578e-32] [7.73279229e-01 2.73279229e-01 2.50000000e-01] [7.26720771e-01 2.26720771e-01 7.50000000e-01] [2.26720771e-01 7.73279229e-01 0.00000000e+00] [2.73279229e-01 7.26720771e-01 5.00000000e-01] [7.26720771e-01 2.73279229e-01 5.00000000e-01] [7.73279229e-01 2.26720771e-01 2.92401958e-32] [2.73279229e-01 7.73279229e-01 7.50000000e-01] [2.26720771e-01 7.26720771e-01 2.50000000e-01] [0.00000000e+00 8.35228650e-01 3.18109837e-01] [5.00000000e-01 6.64771350e-01 8.18109837e-01] [1.64771350e-01 5.00000000e-01 5.68109837e-01] [3.35228650e-01 0.00000000e+00 6.81098368e-02] [5.00000000e-01 8.35228650e-01 4.31890163e-01] [3.57823504e-32 6.64771350e-01 9.31890163e-01] [3.35228650e-01 5.00000000e-01 1.81890163e-01] [1.64771350e-01 1.13559286e-32 6.81890163e-01] [8.35228650e-01 4.74251422e-32 6.81890163e-01] [6.64771350e-01 5.00000000e-01 1.81890163e-01] [6.64771350e-01 0.00000000e+00 6.81098368e-02] [8.35228650e-01 5.00000000e-01 5.68109837e-01] [5.00000000e-01 3.35228650e-01 8.18109837e-01] [0.00000000e+00 1.64771350e-01 3.18109837e-01] [3.05288580e-32 3.35228650e-01 9.31890163e-01] [5.00000000e-01 1.64771350e-01 4.31890163e-01] [0.00000000e+00 2.36280666e-01 7.02503713e-01] [5.00000000e-01 2.63719334e-01 2.02503713e-01] [7.63719334e-01 5.00000000e-01 9.52503713e-01] [7.36280666e-01 0.00000000e+00 4.52503713e-01] [5.00000000e-01 2.36280666e-01 4.74962865e-02] [0.00000000e+00 2.63719334e-01 5.47496287e-01] [7.36280666e-01 5.00000000e-01 7.97496287e-01] [7.63719334e-01 0.00000000e+00 2.97496287e-01] [2.36280666e-01 0.00000000e+00 2.97496287e-01] [2.63719334e-01 5.00000000e-01 7.97496287e-01] [2.63719334e-01 0.00000000e+00 4.52503713e-01] [2.36280666e-01 5.00000000e-01 9.52503713e-01] [5.00000000e-01 7.36280666e-01 2.02503713e-01] [7.09630596e-33 7.63719334e-01 7.02503713e-01] [1.09273364e-32 7.36280666e-01 5.47496287e-01] [5.00000000e-01 7.63719334e-01 4.74962865e-02] [3.22312066e-01 1.68656842e-01 4.40675062e-01] [1.77687934e-01 3.31343158e-01 9.40675062e-01] [8.31343158e-01 8.22312066e-01 6.90675062e-01] [6.68656842e-01 6.77687934e-01 1.90675062e-01] [1.77687934e-01 1.68656842e-01 3.09324938e-01] [3.22312066e-01 3.31343158e-01 8.09324938e-01] [6.68656842e-01 8.22312066e-01 5.93249378e-02] [8.31343158e-01 6.77687934e-01 5.59324938e-01] [6.77687934e-01 3.31343158e-01 8.09324938e-01] [8.22312066e-01 1.68656842e-01 3.09324938e-01] [1.68656842e-01 6.77687934e-01 5.59324938e-01] [3.31343158e-01 8.22312066e-01 5.93249378e-02] [8.22312066e-01 3.31343158e-01 9.40675062e-01] [6.77687934e-01 1.68656842e-01 4.40675062e-01] [3.31343158e-01 6.77687934e-01 1.90675062e-01] [1.68656842e-01 8.22312066e-01 6.90675062e-01] [8.22312066e-01 6.68656842e-01 9.40675062e-01] [6.77687934e-01 8.31343158e-01 4.40675062e-01] [3.31343158e-01 3.22312066e-01 1.90675062e-01] [1.68656842e-01 1.77687934e-01 6.90675062e-01] [6.77687934e-01 6.68656842e-01 8.09324938e-01] [8.22312066e-01 8.31343158e-01 3.09324938e-01] [1.68656842e-01 3.22312066e-01 5.59324938e-01] [3.31343158e-01 1.77687934e-01 5.93249378e-02] [1.77687934e-01 8.31343158e-01 3.09324938e-01] [3.22312066e-01 6.68656842e-01 8.09324938e-01] [6.68656842e-01 1.77687934e-01 5.93249378e-02] [8.31343158e-01 3.22312066e-01 5.59324938e-01] [3.22312066e-01 8.31343158e-01 4.40675062e-01] [1.77687934e-01 6.68656842e-01 9.40675062e-01] [8.31343158e-01 1.77687934e-01 6.90675062e-01] [6.68656842e-01 3.22312066e-01 1.90675062e-01]] cellpar = Cell([[8.852956640816455, 6.461950005935591e-37, 6.5828939578828435e-40], [-2.4276491255857546e-36, 8.852956640816418, 1.4004097653490726e-18], [-4.022437246583775e-37, 2.8737667000148084e-18, 20.550140861311093]]) forces = [[-4.34354560e-09 -6.98375139e-30 -3.11255092e-27] [ 4.34354560e-09 2.68677939e-47 -2.07503395e-27] [-1.39675028e-29 -4.34354560e-09 -6.87086126e-28] [ 3.49187569e-30 4.34354560e-09 6.87086126e-28] [ 4.34354560e-09 6.98375139e-30 -1.03751697e-27] [-4.34354560e-09 -1.71955935e-46 1.03751697e-27] [-1.19108283e-45 4.34354560e-09 6.87086126e-28] [ 1.19108283e-45 -4.34354560e-09 -6.87086126e-28] [-4.34354560e-09 -1.39675028e-29 -4.15006790e-27] [ 4.34354560e-09 1.71955935e-46 -1.03751697e-27] [-3.49187569e-30 -4.34354560e-09 -6.87086126e-28] [-1.19108283e-45 4.34354560e-09 6.87086126e-28] [ 4.34354560e-09 1.71955935e-46 -1.03751697e-27] [-4.34354560e-09 -7.52308498e-46 -3.11255092e-27] [-1.19108283e-45 4.34354560e-09 6.87086126e-28] [ 3.49187569e-30 -4.34354560e-09 -6.87086126e-28] [-7.35685931e-10 -7.35685931e-10 1.33147423e-29] [ 7.35685931e-10 7.35685931e-10 1.16374879e-28] [ 7.35685931e-10 -7.35685931e-10 -1.16374879e-28] [-7.35685931e-10 7.35685931e-10 1.16374879e-28] [ 7.35685931e-10 -7.35685931e-10 -1.16374879e-28] [-7.35685931e-10 7.35685931e-10 1.16374879e-28] [-7.35685931e-10 -7.35685931e-10 2.72693986e-28] [ 7.35685931e-10 7.35685931e-10 3.43331718e-28] [ 7.35685931e-10 7.35685931e-10 1.16374879e-28] [-7.35685931e-10 -7.35685931e-10 -1.16374879e-28] [-7.35685931e-10 7.35685931e-10 1.48797285e-28] [ 7.35685931e-10 -7.35685931e-10 -7.64822988e-28] [-7.35685931e-10 7.35685931e-10 -6.61762851e-28] [ 7.35685931e-10 -7.35685931e-10 -5.05443745e-28] [ 7.35685931e-10 7.35685931e-10 1.16374879e-28] [-7.35685931e-10 -7.35685931e-10 -1.16374879e-28] [-2.79350056e-29 -3.63656467e-09 -2.64568236e-09] [-4.19025083e-29 3.63656467e-09 -2.64568236e-09] [ 3.63656467e-09 -5.23619258e-28 -2.64568236e-09] [-3.63656467e-09 -4.39814241e-28 -2.64568236e-09] [ 1.39675028e-29 -3.63656467e-09 2.64568236e-09] [ 1.39675028e-29 3.63656467e-09 2.64568236e-09] [-3.63656467e-09 4.95684252e-28 2.64568236e-09] [ 3.63656467e-09 3.83944230e-28 2.64568236e-09] [-3.63656467e-09 3.56009224e-28 2.64568236e-09] [ 3.63656467e-09 4.39814241e-28 2.64568236e-09] [ 3.63656467e-09 -5.23619258e-28 -2.64568236e-09] [-3.63656467e-09 -3.00139213e-28 -2.64568236e-09] [-6.98375139e-30 -3.63656467e-09 -2.64568236e-09] [ 6.98375139e-30 3.63656467e-09 -2.64568236e-09] [ 1.39675028e-29 -3.63656467e-09 2.64568236e-09] [-2.09512542e-29 3.63656467e-09 2.64568236e-09] [-1.39675028e-29 -1.56813091e-10 3.87058446e-09] [ 2.79350056e-29 1.56813091e-10 3.87058446e-09] [ 1.56813091e-10 5.97139134e-28 3.87058446e-09] [-1.56813091e-10 5.13334117e-28 3.87058446e-09] [-6.98375139e-29 -1.56813091e-10 -3.87058446e-09] [ 2.09512542e-29 1.56813091e-10 -3.87058446e-09] [-1.56813091e-10 -5.69204128e-28 -3.87058446e-09] [ 1.56813091e-10 -5.69204128e-28 -3.87058446e-09] [-1.56813091e-10 -6.25074140e-28 -3.87058446e-09] [ 1.56813091e-10 -3.73659090e-28 -3.87058446e-09] [ 1.56813091e-10 6.66976648e-28 3.87058446e-09] [-1.56813091e-10 5.13334117e-28 3.87058446e-09] [ 6.98375139e-30 -1.56813091e-10 3.87058446e-09] [ 5.58700111e-29 1.56813091e-10 3.87058446e-09] [ 6.63456382e-29 -1.56813091e-10 -3.87058446e-09] [ 1.39675028e-29 1.56813091e-10 -3.87058446e-09] [-1.03685248e-09 6.00847263e-09 5.04538192e-09] [ 1.03685248e-09 -6.00847263e-09 5.04538192e-09] [-6.00847263e-09 -1.03685248e-09 5.04538192e-09] [ 6.00847263e-09 1.03685248e-09 5.04538192e-09] [ 1.03685248e-09 6.00847263e-09 -5.04538192e-09] [-1.03685248e-09 -6.00847263e-09 -5.04538192e-09] [ 6.00847263e-09 -1.03685248e-09 -5.04538192e-09] [-6.00847263e-09 1.03685248e-09 -5.04538192e-09] [ 1.03685248e-09 -6.00847263e-09 -5.04538192e-09] [-1.03685248e-09 6.00847263e-09 -5.04538192e-09] [ 6.00847263e-09 1.03685248e-09 -5.04538192e-09] [-6.00847263e-09 -1.03685248e-09 -5.04538192e-09] [-1.03685248e-09 -6.00847263e-09 5.04538192e-09] [ 1.03685248e-09 6.00847263e-09 5.04538192e-09] [-6.00847263e-09 1.03685248e-09 5.04538192e-09] [ 6.00847263e-09 -1.03685248e-09 5.04538192e-09] [-1.03685248e-09 6.00847263e-09 5.04538192e-09] [ 1.03685248e-09 -6.00847263e-09 5.04538192e-09] [-6.00847263e-09 -1.03685248e-09 5.04538192e-09] [ 6.00847263e-09 1.03685248e-09 5.04538192e-09] [ 1.03685248e-09 6.00847263e-09 -5.04538192e-09] [-1.03685248e-09 -6.00847263e-09 -5.04538192e-09] [ 6.00847263e-09 -1.03685248e-09 -5.04538192e-09] [-6.00847263e-09 1.03685248e-09 -5.04538192e-09] [ 1.03685248e-09 -6.00847263e-09 -5.04538192e-09] [-1.03685248e-09 6.00847263e-09 -5.04538192e-09] [ 6.00847263e-09 1.03685248e-09 -5.04538192e-09] [-6.00847263e-09 -1.03685248e-09 -5.04538192e-09] [-1.03685248e-09 -6.00847263e-09 5.04538192e-09] [ 1.03685248e-09 6.00847263e-09 5.04538192e-09] [-6.00847263e-09 1.03685248e-09 5.04538192e-09] [ 6.00847263e-09 -1.03685248e-09 5.04538192e-09]] stress = [-1.94027451e-11 -1.94027451e-11 1.35424950e-10 2.53781408e-26 -1.46630037e-47 -2.27960643e-63] energy per atom = -6.530295482884463 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.72016084 0.25 0.125 ] [0.29908693 0.29908693 0. ] [0. 0.35446046 0.67293965] [0. 0.71665853 0.83389137] [0.14920558 0.83997047 0.42834186]] spacegroup = 141 cell = [[10.1231, 0, 0], [0, 10.1231, 0], [0, 0, 20.8303]] ========================================= Step Time Energy fmax BFGS: 0 15:08:17 -627.568650 6.0639 BFGS: 1 15:08:17 -612.807433 11.5724 BFGS: 2 15:08:17 -618.842622 23.8659 BFGS: 3 15:08:17 -616.695713 19.7730 BFGS: 4 15:08:17 -627.781499 6.6686 BFGS: 5 15:08:17 -627.882348 1.9516 BFGS: 6 15:08:18 -629.058799 2.8014 BFGS: 7 15:08:18 -628.659548 10.6466 BFGS: 8 15:08:18 -629.353569 2.5070 BFGS: 9 15:08:18 -629.542281 1.9511 BFGS: 10 15:08:18 -629.834910 7.5697 BFGS: 11 15:08:18 -630.034867 0.2668 BFGS: 12 15:08:18 -630.105022 0.2778 BFGS: 13 15:08:18 -630.239817 0.2341 BFGS: 14 15:08:19 -630.268205 0.1321 BFGS: 15 15:08:19 -630.273869 0.2100 BFGS: 16 15:08:19 -630.270376 0.2228 BFGS: 17 15:08:19 -630.267518 0.1317 BFGS: 18 15:08:19 -630.266023 0.1296 BFGS: 19 15:08:19 -630.267944 0.2717 BFGS: 20 15:08:19 -630.274521 0.3148 BFGS: 21 15:08:19 -630.285738 0.1942 BFGS: 22 15:08:19 -630.310749 0.1774 BFGS: 23 15:08:20 -630.404156 1.0190 BFGS: 24 15:08:20 -629.095971 19.6969 BFGS: 25 15:08:20 -630.442152 1.0039 BFGS: 26 15:08:20 -630.471742 1.1254 BFGS: 27 15:08:20 -630.599712 1.2100 BFGS: 28 15:08:20 -630.605710 0.8689 BFGS: 29 15:08:20 -630.625043 0.1755 BFGS: 30 15:08:20 -630.626691 0.2439 BFGS: 31 15:08:21 -630.627678 0.1473 BFGS: 32 15:08:21 -630.630556 0.1070 BFGS: 33 15:08:21 -630.631276 0.2050 BFGS: 34 15:08:21 -630.630738 0.1698 BFGS: 35 15:08:21 -630.630244 0.0895 BFGS: 36 15:08:22 -630.630162 0.0767 BFGS: 37 15:08:22 -630.630633 0.1705 BFGS: 38 15:08:22 -630.631986 0.2745 BFGS: 39 15:08:22 -630.634473 0.3591 BFGS: 40 15:08:22 -630.638347 0.4232 BFGS: 41 15:08:23 -630.642047 0.4293 BFGS: 42 15:08:23 -630.645288 0.3942 BFGS: 43 15:08:23 -630.647733 0.3363 BFGS: 44 15:08:23 -630.649243 0.2710 BFGS: 45 15:08:23 -630.649864 0.2131 BFGS: 46 15:08:23 -630.649824 0.1793 BFGS: 47 15:08:23 -630.649641 0.1737 BFGS: 48 15:08:24 -630.650571 0.1558 BFGS: 49 15:08:24 -630.652691 0.0989 BFGS: 50 15:08:24 -630.654206 0.0542 BFGS: 51 15:08:24 -630.655089 0.0670 BFGS: 52 15:08:24 -630.655812 0.0789 BFGS: 53 15:08:24 -630.657054 0.0984 BFGS: 54 15:08:24 -630.659166 0.1729 BFGS: 55 15:08:24 -630.662894 0.2790 BFGS: 56 15:08:24 -630.667506 0.3547 BFGS: 57 15:08:24 -630.671588 0.3695 BFGS: 58 15:08:24 -630.675213 0.3425 BFGS: 59 15:08:24 -630.678321 0.2913 BFGS: 60 15:08:25 -630.680904 0.2326 BFGS: 61 15:08:25 -630.683060 0.1814 BFGS: 62 15:08:25 -630.684973 0.1492 BFGS: 63 15:08:25 -630.686832 0.1417 BFGS: 64 15:08:25 -630.688764 0.1564 BFGS: 65 15:08:25 -630.690816 0.1853 BFGS: 66 15:08:25 -630.692976 0.2192 BFGS: 67 15:08:25 -630.695202 0.2491 BFGS: 68 15:08:25 -630.697442 0.2666 BFGS: 69 15:08:25 -630.699647 0.2635 BFGS: 70 15:08:25 -630.701765 0.2285 BFGS: 71 15:08:25 -630.703681 0.1367 BFGS: 72 15:08:25 -630.704405 0.0793 BFGS: 73 15:08:25 -630.704891 0.0232 BFGS: 74 15:08:25 -630.704874 0.0094 BFGS: 75 15:08:26 -630.704842 0.0023 BFGS: 76 15:08:26 -630.704834 0.0002 BFGS: 77 15:08:26 -630.704836 0.0001 BFGS: 78 15:08:26 -630.704837 0.0000 BFGS: 79 15:08:26 -630.704838 0.0000 BFGS: 80 15:08:26 -630.704838 0.0000 BFGS: 81 15:08:27 -630.704838 0.0000 BFGS: 82 15:08:27 -630.704838 0.0000 BFGS: 83 15:08:27 -630.704838 0.0000 BFGS: 84 15:08:27 -630.704838 0.0000 Minimization converged after 84 steps. Maximum force component: 6.915802519126379e-09 eV/Angstrom Maximum stress component: 6.777704275416956e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.02284406e-01 2.50000000e-01 1.25000000e-01] [7.97715594e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.02284406e-01 3.75000000e-01] [7.50000000e-01 2.97715594e-01 8.75000000e-01] [2.97715594e-01 2.50000000e-01 1.25000000e-01] [2.02284406e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 2.97715594e-01 8.75000000e-01] [2.50000000e-01 2.02284406e-01 3.75000000e-01] [2.02284406e-01 7.50000000e-01 6.25000000e-01] [2.97715594e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.02284406e-01 8.75000000e-01] [2.50000000e-01 7.97715594e-01 3.75000000e-01] [7.97715594e-01 7.50000000e-01 6.25000000e-01] [7.02284406e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 7.97715594e-01 3.75000000e-01] [7.50000000e-01 7.02284406e-01 8.75000000e-01] [3.09857708e-01 3.09857708e-01 5.21416510e-32] [1.90142292e-01 1.90142292e-01 5.00000000e-01] [6.90142292e-01 8.09857708e-01 2.50000000e-01] [8.09857708e-01 6.90142292e-01 7.50000000e-01] [1.90142292e-01 3.09857708e-01 7.50000000e-01] [3.09857708e-01 1.90142292e-01 2.50000000e-01] [8.09857708e-01 8.09857708e-01 5.00000000e-01] [6.90142292e-01 6.90142292e-01 8.92422624e-33] [6.90142292e-01 1.90142292e-01 2.50000000e-01] [8.09857708e-01 3.09857708e-01 7.50000000e-01] [3.09857708e-01 6.90142292e-01 4.00102810e-32] [1.90142292e-01 8.09857708e-01 5.00000000e-01] [8.09857708e-01 1.90142292e-01 5.00000000e-01] [6.90142292e-01 3.09857708e-01 9.26818080e-33] [1.90142292e-01 6.90142292e-01 7.50000000e-01] [3.09857708e-01 8.09857708e-01 2.50000000e-01] [1.00000000e+00 3.60503196e-01 6.74841268e-01] [5.00000000e-01 1.39496804e-01 1.74841268e-01] [6.39496804e-01 5.00000000e-01 9.24841268e-01] [8.60503196e-01 2.98516354e-32 4.24841268e-01] [5.00000000e-01 3.60503196e-01 7.51587325e-02] [1.00000000e+00 1.39496804e-01 5.75158732e-01] [8.60503196e-01 5.00000000e-01 8.25158732e-01] [6.39496804e-01 0.00000000e+00 3.25158732e-01] [3.60503196e-01 1.20006575e-32 3.25158732e-01] [1.39496804e-01 5.00000000e-01 8.25158732e-01] [1.39496804e-01 0.00000000e+00 4.24841268e-01] [3.60503196e-01 5.00000000e-01 9.24841268e-01] [5.00000000e-01 8.60503196e-01 1.74841268e-01] [1.00000000e+00 6.39496804e-01 6.74841268e-01] [1.00000000e+00 8.60503196e-01 5.75158732e-01] [5.00000000e-01 6.39496804e-01 7.51587325e-02] [1.00000000e+00 7.06564277e-01 8.34306339e-01] [5.00000000e-01 7.93435723e-01 3.34306339e-01] [2.93435723e-01 5.00000000e-01 8.43063391e-02] [2.06564277e-01 2.06261300e-32 5.84306339e-01] [5.00000000e-01 7.06564277e-01 9.15693661e-01] [1.00000000e+00 7.93435723e-01 4.15693661e-01] [2.06564277e-01 5.00000000e-01 6.65693661e-01] [2.93435723e-01 0.00000000e+00 1.65693661e-01] [7.06564277e-01 0.00000000e+00 1.65693661e-01] [7.93435723e-01 5.00000000e-01 6.65693661e-01] [7.93435723e-01 3.85521121e-32 5.84306339e-01] [7.06564277e-01 5.00000000e-01 8.43063391e-02] [5.00000000e-01 2.06564277e-01 3.34306339e-01] [1.00000000e+00 2.93435723e-01 8.34306339e-01] [1.00000000e+00 2.06564277e-01 4.15693661e-01] [5.00000000e-01 2.93435723e-01 9.15693661e-01] [1.45472018e-01 8.45145332e-01 4.27969480e-01] [3.54527982e-01 6.54854668e-01 9.27969480e-01] [1.54854668e-01 6.45472018e-01 6.77969480e-01] [3.45145332e-01 8.54527982e-01 1.77969480e-01] [3.54527982e-01 8.45145332e-01 3.22030520e-01] [1.45472018e-01 6.54854668e-01 8.22030520e-01] [3.45145332e-01 6.45472018e-01 7.20305196e-02] [1.54854668e-01 8.54527982e-01 5.72030520e-01] [8.54527982e-01 6.54854668e-01 8.22030520e-01] [6.45472018e-01 8.45145332e-01 3.22030520e-01] [8.45145332e-01 8.54527982e-01 5.72030520e-01] [6.54854668e-01 6.45472018e-01 7.20305196e-02] [6.45472018e-01 6.54854668e-01 9.27969480e-01] [8.54527982e-01 8.45145332e-01 4.27969480e-01] [6.54854668e-01 8.54527982e-01 1.77969480e-01] [8.45145332e-01 6.45472018e-01 6.77969480e-01] [6.45472018e-01 3.45145332e-01 9.27969480e-01] [8.54527982e-01 1.54854668e-01 4.27969480e-01] [6.54854668e-01 1.45472018e-01 1.77969480e-01] [8.45145332e-01 3.54527982e-01 6.77969480e-01] [8.54527982e-01 3.45145332e-01 8.22030520e-01] [6.45472018e-01 1.54854668e-01 3.22030520e-01] [8.45145332e-01 1.45472018e-01 5.72030520e-01] [6.54854668e-01 3.54527982e-01 7.20305196e-02] [3.54527982e-01 1.54854668e-01 3.22030520e-01] [1.45472018e-01 3.45145332e-01 8.22030520e-01] [3.45145332e-01 3.54527982e-01 7.20305196e-02] [1.54854668e-01 1.45472018e-01 5.72030520e-01] [1.45472018e-01 1.54854668e-01 4.27969480e-01] [3.54527982e-01 3.45145332e-01 9.27969480e-01] [1.54854668e-01 3.54527982e-01 6.77969480e-01] [3.45145332e-01 1.45472018e-01 1.77969480e-01]] cellpar = Cell([[10.27106364276738, 2.361715376274687e-36, 1.1026308892216489e-38], [7.965021682104537e-36, 10.271063642767379, -4.8687120877906866e-18], [-5.7818168442445955e-37, -1.0182618333416786e-17, 20.717681245991656]]) forces = [[-2.02551414e-10 8.10244056e-30 -4.05818192e-48] [ 2.02551414e-10 8.10244056e-30 -3.62329133e-48] [ 8.10244056e-30 -2.02551414e-10 5.51554428e-29] [-4.05122028e-30 2.02551414e-10 -9.60138648e-29] [ 2.02551414e-10 -8.10244056e-30 1.63433688e-29] [-2.02551414e-10 8.10244056e-30 -4.05818192e-48] [-1.21536608e-29 2.02551414e-10 -1.28700602e-28] [ 6.07683042e-30 -2.02551414e-10 1.04185549e-28] [-2.02551414e-10 8.10244056e-30 -4.05818192e-48] [ 2.02551414e-10 4.05122028e-30 -1.70292302e-48] [-4.05122028e-30 -2.02551414e-10 7.14988116e-29] [-8.10244056e-30 2.02551414e-10 -1.04185549e-28] [ 2.02551414e-10 -8.10244056e-30 1.63433688e-29] [-2.02551414e-10 1.21536608e-29 -5.97855023e-48] [ 6.07683042e-30 2.02551414e-10 -1.20528918e-28] [ 8.10244056e-30 -2.02551414e-10 1.12357234e-28] [-3.04087455e-10 -3.04087455e-10 1.44144202e-28] [ 3.04087455e-10 3.04087455e-10 -1.15543306e-28] [ 3.04087455e-10 -3.04087455e-10 1.60487571e-28] [-3.04087455e-10 3.04087455e-10 -1.44144202e-28] [ 3.04087455e-10 -3.04087455e-10 1.44144202e-28] [-3.04087455e-10 3.04087455e-10 -1.44144202e-28] [-3.04087455e-10 -3.04087455e-10 1.85002624e-28] [ 3.04087455e-10 3.04087455e-10 -1.44144202e-28] [ 3.04087455e-10 3.04087455e-10 -1.27800833e-28] [-3.04087455e-10 -3.04087455e-10 1.11457464e-28] [-3.04087455e-10 3.04087455e-10 -1.11457464e-28] [ 3.04087455e-10 -3.04087455e-10 1.38015438e-28] [-3.04087455e-10 3.04087455e-10 -1.44144202e-28] [ 3.04087455e-10 -3.04087455e-10 1.44144202e-28] [ 3.04087455e-10 3.04087455e-10 -1.44144202e-28] [-3.04087455e-10 -3.04087455e-10 9.51140954e-29] [ 6.48195245e-29 1.08552100e-09 -8.97312141e-10] [ 1.21536608e-29 -1.08552100e-09 -8.97312141e-10] [-1.08552100e-09 4.51151684e-28 -8.97312141e-10] [ 1.08552100e-09 4.45074853e-28 -8.97312141e-10] [-8.10244056e-30 1.08552100e-09 8.97312141e-10] [ 1.21536608e-29 -1.08552100e-09 8.97312141e-10] [ 1.08552100e-09 -3.88357769e-28 8.97312141e-10] [-1.08552100e-09 -4.69382175e-28 8.97312141e-10] [ 1.08552100e-09 -4.24818752e-28 8.97312141e-10] [-1.08552100e-09 -4.04562651e-28 8.97312141e-10] [-1.08552100e-09 4.89638276e-28 -8.97312141e-10] [ 1.08552100e-09 4.77484616e-28 -8.97312141e-10] [ 1.21536608e-29 1.08552100e-09 -8.97312141e-10] [ 3.24097623e-29 -1.08552100e-09 -8.97312141e-10] [ 4.05122028e-30 1.08552100e-09 8.97312141e-10] [ 1.21536608e-29 -1.08552100e-09 8.97312141e-10] [-8.10244056e-30 -2.39273839e-09 -9.84754210e-10] [ 6.58323296e-30 2.39273839e-09 -9.84754210e-10] [ 2.39273839e-09 4.55135951e-28 -9.84754210e-10] [-2.39273839e-09 5.20461878e-28 -9.84754210e-10] [-4.05122028e-30 -2.39273839e-09 9.84754210e-10] [ 4.05122028e-30 2.39273839e-09 9.84754210e-10] [-2.39273839e-09 -5.08308217e-28 9.84754210e-10] [ 2.39273839e-09 -4.84000895e-28 9.84754210e-10] [-2.39273839e-09 -4.27283811e-28 9.84754210e-10] [ 2.39273839e-09 -5.04256997e-28 9.84754210e-10] [ 2.39273839e-09 4.92103336e-28 -9.84754210e-10] [-2.39273839e-09 5.54897250e-28 -9.84754210e-10] [-3.32484915e-29 -2.39273839e-09 -9.84754210e-10] [ 1.88300695e-45 2.39273839e-09 -9.84754210e-10] [ 1.01280507e-29 -2.39273839e-09 9.84754210e-10] [ 1.21536608e-29 2.39273839e-09 9.84754210e-10] [ 5.24873194e-09 6.53902935e-10 -6.91580252e-09] [-5.24873194e-09 -6.53902935e-10 -6.91580252e-09] [-6.53902935e-10 5.24873194e-09 -6.91580252e-09] [ 6.53902935e-10 -5.24873194e-09 -6.91580252e-09] [-5.24873194e-09 6.53902935e-10 6.91580252e-09] [ 5.24873194e-09 -6.53902935e-10 6.91580252e-09] [ 6.53902935e-10 5.24873194e-09 6.91580252e-09] [-6.53902935e-10 -5.24873194e-09 6.91580252e-09] [-5.24873194e-09 -6.53902935e-10 6.91580252e-09] [ 5.24873194e-09 6.53902935e-10 6.91580252e-09] [ 6.53902935e-10 -5.24873194e-09 6.91580252e-09] [-6.53902935e-10 5.24873194e-09 6.91580252e-09] [ 5.24873194e-09 -6.53902935e-10 -6.91580252e-09] [-5.24873194e-09 6.53902935e-10 -6.91580252e-09] [-6.53902935e-10 -5.24873194e-09 -6.91580252e-09] [ 6.53902935e-10 5.24873194e-09 -6.91580252e-09] [ 5.24873194e-09 6.53902935e-10 -6.91580252e-09] [-5.24873194e-09 -6.53902935e-10 -6.91580252e-09] [-6.53902935e-10 5.24873194e-09 -6.91580252e-09] [ 6.53902935e-10 -5.24873194e-09 -6.91580252e-09] [-5.24873194e-09 6.53902935e-10 6.91580252e-09] [ 5.24873194e-09 -6.53902935e-10 6.91580252e-09] [ 6.53902935e-10 5.24873194e-09 6.91580252e-09] [-6.53902935e-10 -5.24873194e-09 6.91580252e-09] [-5.24873194e-09 -6.53902935e-10 6.91580252e-09] [ 5.24873194e-09 6.53902935e-10 6.91580252e-09] [ 6.53902935e-10 -5.24873194e-09 6.91580252e-09] [-6.53902935e-10 5.24873194e-09 6.91580252e-09] [ 5.24873194e-09 -6.53902935e-10 -6.91580252e-09] [-5.24873194e-09 6.53902935e-10 -6.91580252e-09] [-6.53902935e-10 -5.24873194e-09 -6.91580252e-09] [ 6.53902935e-10 5.24873194e-09 -6.91580252e-09]] stress = [ 7.79056076e-12 7.79056076e-12 -6.77770428e-11 2.85485587e-27 -1.52414402e-33 6.41782970e-50] energy per atom = -6.473828955588523 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1